MMsINC Database Search


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MMsINC code: MMs02215662

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O1COCCC1(C)c1ccccc1

InChI:

InChI=1/C11H14O2/c1-11(7-8-12-9-13-11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1982 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.02704	SlogP: 2.6077	Reactive groups: 0

Topological Properties
Globularity: 0.140956	Sterimol/B1: 2.04419	Sterimol/B2: 3.42254	Sterimol/B3: 3.87708
Sterimol/B4: 4.55131	Sterimol/L: 11.0936

Surface and Volume Properties
Accessible surface: 370.553	Positive charged surface: 252.231	Negative charged surface: 118.322	Volume: 183
Hydrophobic surface: 316.019	Hydrophilic surface: 54.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.